ID P_fur P_iGFR MSI mz RT binding_mean binding_sd cov clearance_ratio
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
sol_clr2 3.5 6.2 3 192.1 1.8 36 29 0.38 2.62
Nsol_clr2 2.6 2.8 3 190.1 2.1 43 33 0.50 2.15
1-Methyladenosine
sol_clr16 3.9 7.2 1 282.1 7.4 30 18 0.14 5.49
Nsol_clr9 1.9 4.6 3 280.1 7.4 32 27 0.25 2.33
1-Methylxanthine
sol_clr18 1.8 4.4 2 167.1 2.8 32 28 0.46 7.09
Nsol_clr12 5.6 8.3 2 165.0 2.9 33 20 0.38 3.83
2-[(4-Aminobenzoyl)amino]acetic acid
sol_clr63 4.8 4.8 2 195.1 3.0 8 19 0.52 14.73
Nsol_clr57 8.9 7.6 2 193.1 2.9 19 25 0.29 7.65
2-Amino-3-methoxybenzoic acid
sol_clr57 1.1 1.4 3 168.1 1.2 34 27 0.39 0.20
Nsol_clr41 0.9 0.8 3 166.1 1.4 49 29 0.45 0.12
2’-O-Methyluridine
Nsol_clr36 3.2 4.0 3 257.1 2.4 26 22 0.30 0.47
sol_clr50 0.9 0.9 3 259.1 1.7 42 30 0.31 0.91
3-(1-Pyrazolyl)-alanine
sol_clr72 0.1 0.1 3 156.1 7.6 11 20 0.33 0.13
Nsol_clr62 0.0 0.9 3 154.1 7.6 12 22 0.41 0.05
3-Cysteinylacetaminophen
sol_clr77 0.2 0.1 2 NA 7.5 24 29 0.44 1.12
Nsol_clr66 0.2 0.0 2 269.1 7.5 27 30 0.44 0.13
3-Indoleacetic acid
sol_clr82 1.1 0.9 3 176.1 1.1 53 33 0.39 0.25
Nsol_clr73 3.2 2.6 3 174.1 1.3 93 14 0.23 0.12
3-Indolepropionic acid
sol_clr83 2.0 2.4 3 190.1 1.0 55 29 0.38 0.20
Nsol_clr74 0.3 0.3 3 188.1 1.2 96 14 0.29 0.00
3-Methylcrotonylglycine
Nsol_clr80 1.4 0.5 3 156.1 3.1 16 32 0.82 0.06
sol_clr84 3.1 6.1 3 158.1 2.7 17 23 0.29 7.05
3-Methylhistidine
sol_clr87 5.7 7.6 1 170.1 9.3 11 14 0.43 0.79
Nsol_clr81 4.3 4.5 1 168.1 9.3 17 15 0.52 0.68
3’-O-Methylguanosine
sol_clr65 5.3 7.0 3 298.1 5.8 20 18 0.17 8.26
Nsol_clr59 0.7 0.4 3 296.1 5.9 28 34 0.66 1.70
3’-O-Methyluridine
Nsol_clr60 2.2 2.5 3 257.1 2.6 27 24 0.27 0.25
sol_clr67 0.7 1.0 3 259.1 1.9 28 32 0.38 0.61
4-Hydroxy-6-methyl-2-pyrone
sol_clr92 0.3 0.2 3 127.0 1.3 1 6 0.43 0.28
Nsol_clr88 1.8 3.8 3 125.0 1.4 70 23 0.31 0.94
4-Hydroxyhippuric acid
Nsol_clr91 0.7 0.8 1 194.0 6.0 25 26 0.33 2.34
sol_clr94 1.6 1.6 3 196.1 5.8 26 32 0.72 55.97
4-Hydroxymandelonitrile
sol_clr95 0.6 0.7 3 150.1 2.3 35 25 0.26 0.27
Nsol_clr93 0.1 0.3 3 148.0 1.2 47 36 0.48 0.10
4-Hydroxytriamterene sulfate
Nsol_clr97 0.2 0.4 2 348.0 6.0 21 28 0.57 0.07
sol_clr97 0.1 0.2 2 350.1 6.0 33 32 0.62 0.00
5-Acetylamino-6-amino-3-methyluracil
Nsol_clr104 2.1 1.3 2 197.1 5.7 5 14 0.49 0.69
sol_clr108 2.5 4.8 2 199.1 5.7 7 16 0.29 4.62
5-Hydroxy-3-indoleacetic acid
Nsol_clr107 4.3 4.8 1 190.1 1.8 45 27 0.35 4.52
sol_clr113 2.2 3.6 3 192.1 1.5 66 31 0.43 1.00
5-Hydroxytryptophan
sol_clr114 4.4 7.4 3 221.1 7.4 34 20 0.21 2.72
Nsol_clr108 4.1 8.3 3 219.1 7.4 36 19 0.19 1.59
5’-Methylthioadenosine
Nsol_clr102 3.3 3.9 3 296.1 2.5 11 21 0.34 1.00
sol_clr103 0.6 1.0 1 298.1 2.3 26 26 0.47 0.19
6’-Sialyl-N-acetyllactosamine
sol_clr120 2.9 6.6 2 675.2 9.6 15 18 0.26 6.03
Nsol_clr110 6.0 9.6 2 673.2 9.6 17 17 0.20 3.75
Abscisic acid
sol_clr130 2.6 1.7 3 265.1 1.1 64 21 0.30 0.04
Nsol_clr115 2.7 2.0 3 263.1 1.3 78 25 0.62 0.09
Acetaminophen sulfate
sol_clr134 1.6 3.3 2 232.0 1.5 34 34 0.53 1.11
Nsol_clr118 1.5 2.8 2 230.0 1.5 38 33 0.55 0.73
Ala-Ala
sol_clr140 1.1 2.0 3 161.1 8.3 23 23 0.38 2.41
Nsol_clr126 0.6 1.2 3 159.1 8.3 29 28 0.37 0.38
Ala-Ile
sol_clr141 5.6 8.9 3 203.1 7.7 15 15 0.20 5.44
Nsol_clr127 1.7 2.9 3 201.1 7.7 31 28 0.38 2.05
Anserine
sol_clr147 0.4 0.5 3 241.1 9.4 17 22 0.53 16.08
Nsol_clr131 0.6 0.5 1 239.1 9.4 28 25 0.56 8.65
Arginine
Nsol_clr135 0.1 0.1 3 173.1 9.4 11 16 0.21 0.00
sol_clr149 0.3 0.3 1 175.1 9.4 14 17 0.23 0.01
Asp-Glu
Nsol_clr137 0.6 0.9 3 261.1 9.4 5 13 0.28 0.84
sol_clr151 0.2 0.4 3 263.1 9.4 10 20 0.37 2.81
Asp-Phe
sol_clr152 3.2 3.6 3 281.1 8.2 10 18 0.29 2.64
Nsol_clr139 4.1 7.5 1 279.1 8.1 21 26 0.32 3.57
Biotin
sol_clr162 0.2 0.5 3 245.1 2.6 2 10 0.26 0.64
Nsol_clr143 1.7 3.5 3 243.1 3.0 38 34 0.40 4.38
Carnosine
sol_clr170 3.0 2.4 1 227.1 9.5 16 20 0.30 13.11
Nsol_clr149 3.3 1.9 1 225.1 9.5 23 27 0.45 5.91
Creatinine
Nsol_clr159 4.6 8.1 1 112.1 5.0 7 11 0.11 0.87
sol_clr177 2.5 5.3 1 114.1 5.0 8 10 0.10 0.92
Cystine
sol_clr180 0.7 1.1 3 241.0 9.8 2 9 0.24 0.31
Nsol_clr161 0.9 1.4 3 239.0 9.8 2 11 0.24 0.22
delta-Hydroxylysine
Nsol_clr373 2.3 2.7 3 161.1 9.7 5 12 0.38 0.39
sol_clr420 2.6 3.3 3 163.1 9.7 5 10 0.28 0.55
Disaccharide
sol_clr199 0.3 1.1 4 360.1 8.7 12 20 0.47 0.45
sol_clr197 0.2 1.6 4 360.1 8.4 13 23 0.44 0.70
Nsol_clr170 0.6 0.6 4 387.1 9.1 14 23 0.54 3.91
sol_clr202 1.2 3.3 4 360.2 8.9 15 20 0.39 1.13
sol_clr198 0.1 2.1 4 365.1 8.4 15 23 0.41 0.19
Nsol_clr167 1.2 3.3 4 387.1 8.8 17 25 0.51 1.57
Nsol_clr168 1.7 3.3 4 387.1 8.9 18 28 0.46 1.17
Nsol_clr169 0.9 1.2 4 387.1 9.0 20 29 0.66 1.99
sol_clr200 1.0 2.3 4 360.2 8.9 21 27 0.48 0.92
sol_clr201 1.9 3.0 4 365.1 8.9 27 28 0.62 2.86
Enalaprilat
sol_clr208 0.6 0.6 3 349.2 6.9 34 28 0.38 2.23
Nsol_clr172 4.1 7.2 3 347.2 6.9 47 20 0.38 2.54
gamma-Glutamylleucine
sol_clr423 2.0 4.3 3 261.1 8.0 17 22 0.33 1.49
Nsol_clr375 2.7 6.0 3 259.1 8.0 19 20 0.41 0.94
gamma-Glutamyltyrosine
sol_clr424 1.2 2.0 1 311.1 8.5 13 18 0.33 0.12
Nsol_clr377 1.0 2.1 3 309.1 8.5 13 17 0.30 0.09
Glutamine
sol_clr220 1.7 2.4 3 147.1 8.5 6 10 0.10 0.04
Nsol_clr189 2.3 3.0 3 145.1 8.5 6 10 0.10 0.01
Gly-Ile
sol_clr221 0.0 0.2 3 189.1 7.8 12 14 0.18 0.13
Nsol_clr191 0.0 0.2 3 187.1 7.7 29 29 0.37 0.15
Glycodeoxycholic acid
sol_clr227 1.6 2.0 2 450.3 4.9 97 14 0.57 0.00
Nsol_clr196 1.1 1.3 2 448.3 4.9 98 14 0.57 0.00
Guanidinoacetic acid
sol_clr229 2.8 2.7 3 118.1 8.1 7 12 0.15 4.73
Nsol_clr199 1.7 2.1 3 116.0 8.1 18 21 0.35 2.11
Guanidinosuccinic acid
sol_clr230 6.0 10.0 2 176.1 8.7 5 17 0.20 5.55
Nsol_clr200 3.6 4.2 2 174.1 8.7 6 11 0.14 2.81
Hippuric acid
Nsol_clr201 3.6 3.8 2 178.1 3.1 8 20 0.54 2.69
sol_clr235 2.9 2.8 2 180.1 3.2 50 31 0.65 13.56
Histidine
sol_clr239 2.9 3.2 1 156.1 9.4 24 25 0.44 0.42
Nsol_clr202 4.0 4.4 3 154.1 9.3 26 16 0.19 0.05
Homoarginine
Nsol_clr203 0.4 0.1 3 187.1 9.3 1 6 0.17 0.01
sol_clr240 1.0 0.4 1 189.1 9.2 2 7 0.14 0.01
Homoserine
Nsol_clr205 1.3 2.4 3 118.1 8.3 11 15 0.20 0.01
sol_clr241 0.9 1.9 3 120.1 8.3 24 25 0.43 0.27
Hypoxanthine
Nsol_clr210 3.3 4.2 3 135.0 5.0 10 15 0.36 0.15
sol_clr249 1.5 1.6 3 137.0 4.6 24 30 0.42 0.46
Inosine
Nsol_clr216 4.0 4.5 3 267.1 6.3 18 22 0.34 0.72
sol_clr253 0.1 0.6 3 269.1 6.1 19 23 0.38 0.86
Isoleucine
Nsol_clr221 0.2 0.4 3 130.1 7.2 11 15 0.35 0.00
sol_clr256 0.6 0.6 3 132.1 7.2 14 15 0.37 0.01
Isoxanthopterin
sol_clr259 1.6 4.6 3 180.1 6.4 27 24 0.28 7.90
Nsol_clr225 4.3 6.4 3 178.0 6.4 36 18 0.17 1.74
Kaempferol-3-O-rutinoside
Nsol_clr226 3.1 4.2 3 593.1 6.2 18 26 0.46 1.17
sol_clr260 0.1 0.0 1 595.2 6.1 40 34 0.47 0.22
Kynurenic acid
sol_clr262 4.1 5.6 1 190.0 6.2 79 23 0.42 12.11
Nsol_clr228 5.1 7.2 3 188.0 6.2 89 18 0.25 2.98
Kynurenine
sol_clr263 0.2 0.3 3 209.1 6.8 86 14 0.18 0.05
Nsol_clr229 0.5 0.4 3 207.1 6.8 87 14 0.19 0.03
L-Cysteine S-sulfate
Nsol_clr230 0.5 1.1 2 200.0 8.0 2 12 0.27 0.13
sol_clr266 0.7 1.5 2 202.0 8.0 2 13 0.30 0.19
L-Homocitrulline
sol_clr268 4.9 5.1 2 190.1 8.5 8 14 0.25 2.74
Nsol_clr232 5.7 5.4 2 188.1 8.5 11 16 0.28 2.25
Lysine
Nsol_clr237 1.2 0.9 3 145.1 9.4 3 8 0.22 0.01
sol_clr278 1.3 1.0 1 147.1 9.5 7 15 0.33 0.02
Methionine
Nsol_clr247 1.3 2.2 3 148.0 7.4 16 14 0.30 0.00
sol_clr282 1.6 2.5 3 150.1 7.4 17 15 0.31 0.01
Metoprolol acid
sol_clr286 0.5 0.5 2 268.2 5.6 19 24 0.40 0.37
Nsol_clr253 0.3 0.1 2 266.1 5.6 22 26 0.33 0.06
N-.alpha.-Acetyl-L-arginine
sol_clr290 2.4 3.2 2 217.1 8.0 8 13 0.20 5.82
Nsol_clr258 2.8 3.8 2 215.1 8.0 18 24 0.28 4.50
N-Acetyl-L-carnosine
sol_clr292 4.3 7.3 2 269.1 8.3 13 14 0.25 9.17
Nsol_clr260 4.8 7.8 2 267.1 8.3 15 15 0.16 1.20
N-Acetylaspartylglutamic acid
Nsol_clr263 2.5 4.0 3 303.1 8.1 14 23 0.39 2.97
sol_clr295 1.6 3.0 3 305.1 8.1 18 29 0.60 5.45
N-Acetylhistidine
sol_clr297 2.3 2.4 3 198.1 8.2 15 19 0.26 0.47
Nsol_clr267 5.0 11.5 3 196.1 8.0 22 25 0.41 1.08
N-Acetylneuraminic acid
sol_clr298 0.0 0.0 3 310.1 9.2 3 15 0.49 1.81
Nsol_clr271 2.4 1.1 3 308.1 9.3 4 17 0.36 1.87
N-Acetylphenylalanine
sol_clr299 0.6 1.0 3 208.1 2.5 25 25 0.31 0.96
Nsol_clr272 1.1 1.2 3 206.1 2.7 36 26 0.40 0.76
N-Acetyltryptophan
Nsol_clr273 1.0 0.7 3 245.1 3.0 38 32 0.44 2.59
sol_clr300 0.9 1.0 3 247.1 2.7 52 25 0.28 0.87
N-Cinnamoylglycine
sol_clr302 0.2 0.2 3 206.1 2.6 26 20 0.23 0.66
Nsol_clr274 2.4 3.0 3 204.1 2.8 87 18 0.49 1.56
N-epsilon-Acetyllysine
sol_clr318 3.2 7.5 3 189.1 8.2 15 19 0.23 6.84
Nsol_clr284 1.1 4.2 3 187.1 8.0 19 22 0.33 0.24
N-Isovalerylglycine
Nsol_clr278 3.4 2.7 3 158.1 3.0 24 27 0.47 7.20
sol_clr306 2.9 5.3 3 160.1 2.7 30 26 0.42 3.11
N-Methylanthranilic acid
Nsol_clr279 1.5 1.3 3 150.1 1.4 38 29 0.49 0.17
sol_clr308 1.6 1.6 3 152.1 1.1 52 37 0.36 0.71
N-Methylisoleucine
sol_clr311 0.3 0.9 3 146.1 6.5 12 17 0.19 0.29
Nsol_clr280 0.7 0.6 3 144.1 6.4 33 30 0.54 0.17
N-Methyllysine
Nsol_clr282 2.0 1.7 3 159.1 9.2 2 7 0.15 0.03
sol_clr312 2.5 2.3 3 161.1 9.2 3 8 0.16 0.06
N-Methylvaline
Nsol_clr283 0.7 0.8 3 130.1 7.0 16 15 0.28 0.00
sol_clr316 0.8 1.0 1 132.1 7.0 18 18 0.33 0.00
N,N-Dimethylarginine
Nsol_clr256 5.3 8.6 3 201.1 8.8 8 14 0.18 2.36
sol_clr288 3.4 6.9 1 203.2 8.8 8 14 0.14 4.78
N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine
Nsol_clr288 5.5 9.8 2 302.1 6.2 34 20 0.27 8.46
sol_clr322 4.0 7.1 2 NA 6.2 40 23 0.27 27.14
N2-Methylguanosine
Nsol_clr287 4.7 5.6 3 296.1 6.5 24 23 0.35 6.49
sol_clr321 3.3 6.6 1 298.1 6.5 31 19 0.31 13.63
Ornithine
Nsol_clr293 0.5 0.4 3 131.1 9.5 4 9 0.22 0.00
sol_clr332 0.6 0.6 3 133.1 9.5 12 18 0.34 0.01
Phenylacetylglycine
Nsol_clr305 1.3 2.0 3 192.1 2.9 4 17 0.69 1.71
sol_clr346 1.7 3.2 3 194.1 2.8 18 19 0.24 2.80
Phenylalanine
sol_clr347 0.8 1.9 3 166.1 6.8 23 17 0.26 0.02
Nsol_clr306 4.3 3.3 3 164.1 6.9 31 28 0.51 0.01
Proline
Nsol_clr313 1.0 1.6 3 114.1 7.7 10 14 0.24 0.00
sol_clr357 1.2 1.6 3 116.1 7.7 13 12 0.23 0.00
Proline-hydroxyproline
sol_clr358 2.7 7.2 3 229.1 8.5 12 14 0.26 4.11
Nsol_clr314 1.9 7.8 3 227.1 8.5 14 17 0.31 2.52
R-(-)-O-Desmethylvenlafaxine
sol_clr369 0.4 0.1 2 246.2 3.7 12 14 0.15 0.11
sol_clr368 0.8 0.4 2 264.2 3.5 13 19 0.25 0.10
Raltitrexed
Nsol_clr322 0.1 0.2 3 457.1 7.2 27 28 0.47 0.52
sol_clr370 0.8 0.5 3 459.1 7.2 55 39 0.93 0.83
Ranitidine
sol_clr371 0.4 0.6 1 315.1 5.1 14 18 0.36 0.20
Nsol_clr323 0.0 0.1 3 313.1 5.1 22 25 0.44 0.08
Riboflavin
Nsol_clr324 1.0 1.1 3 375.1 6.1 59 28 0.36 1.56
sol_clr372 1.7 2.0 1 377.1 6.1 88 15 0.38 3.07
S-Adenosyl-homocysteine
Nsol_clr329 0.6 1.0 3 383.1 8.7 28 28 0.36 11.87
sol_clr374 1.9 3.3 3 385.1 8.7 31 25 0.25 1.88
Salicylic acid .beta.-D-O-glucuronide
sol_clr376 0.1 0.3 2 337.1 8.2 13 18 0.31 0.04
Nsol_clr331 0.3 0.0 2 627.1 8.2 17 26 0.40 0.18
Scopoletin
Nsol_clr333 1.0 1.6 3 191.0 1.1 51 27 0.28 0.46
sol_clr378 0.1 0.3 3 193.0 1.1 54 36 0.60 4.49
Taurocholic acid
sol_clr385 0.5 0.1 1 516.3 6.1 89 18 0.56 0.05
Nsol_clr342 0.7 0.2 3 514.3 6.1 97 14 0.59 0.01
Theanine
sol_clr388 1.0 0.4 3 175.1 7.6 12 15 0.19 0.00
Nsol_clr345 0.1 0.5 3 173.1 7.5 13 22 0.36 1.22
Threonine
Nsol_clr348 0.7 1.0 3 118.1 8.2 8 11 0.13 0.01
sol_clr389 0.3 0.5 3 120.1 8.2 9 14 0.20 0.04
Topiramate
Nsol_clr349 0.2 0.2 3 338.1 1.1 22 25 0.44 0.04
sol_clr390 0.4 0.5 3 340.1 1.1 29 33 0.55 0.15
trans-3’-Hydroxycotinine O-.beta.-D-glucuronide
sol_clr432 2.3 1.9 2 NA 8.1 11 18 0.22 0.48
Nsol_clr380 1.4 1.4 2 367.1 8.1 19 25 0.33 0.25
Trisaccharide
Nsol_clr354 0.2 0.6 4 549.2 9.5 12 19 0.58 0.07
sol_clr399 0.3 0.1 4 527.2 9.5 12 17 0.47 0.12
sol_clr397 0.9 1.3 4 530.2 8.9 22 33 0.64 1.26
sol_clr398 0.2 0.9 4 530.2 9.1 24 33 0.55 0.96
Nsol_clr353 0.9 0.8 4 533.2 9.2 27 33 0.72 0.23
Tryptophan
sol_clr402 0.6 1.0 1 205.1 6.8 89 13 0.22 0.03
Nsol_clr356 0.5 0.5 3 203.1 6.8 90 13 0.18 0.01
Tyrosine
Nsol_clr357 0.6 1.2 1 180.1 7.6 15 15 0.28 0.01
sol_clr404 0.2 0.7 1 182.1 7.6 15 14 0.31 0.11
Vitexin
sol_clr409 0.9 0.8 3 433.1 5.3 25 31 0.50 1.37
Nsol_clr367 0.7 1.0 3 431.1 5.3 39 31 0.38 1.04
Xanthosine
Nsol_clr369 5.9 7.4 3 283.1 7.3 18 20 0.22 3.96
sol_clr411 3.6 4.1 3 285.1 7.3 31 27 0.46 11.89